1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 822873
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C21H23FN4O/c1-15-4-3-5-17(12-15)14-24-8-10-25(11-9-24)21(27)19-20(22)26-13-16(2)6-7-18(26)23-19/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: HJAGEOCXMTYCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 3-fluoro-6-methyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7788962
• LogD (pH = 7.4): 2.9810247
• Log P: 3.0732937
• 摩尔折射率: 105.3522 cm^3
• 极化性: 38.90935 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3